(2E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid

• ChemBase ID: 250869
• Molecular Formular: C12H9ClO3
• Molecular Mass: 236.65106
• Monoisotopic Mass: 236.02402183
• SMILES: c12C=C(/C=C/C(=O)O)COc1ccc(c2)Cl
• Canonical SMILES: OC(=O)/C=C/C1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C12H9ClO3/c13-10-2-3-11-9(6-10)5-8(7-16-11)1-4-12(14)15/h1-6H,7H2,(H,14,15)/b4-1+
• InChIKey: ZJGKTNRMAWNURS-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(6-chloro-2H-chromen-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD07690608
• PubChem SID: 164306779
• PubChem CID: 7131589

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.0525012
• LogD (pH = 7.4): -0.5852023
• Log P: 2.5908425
• Molar Refractivity: 62.4419 cm^3
• Polarizability: 23.316568 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9699621
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.171

Product Information

• Purity: 95%